乙炔双极原位电化学合成乙烯和草酸的基本科学问题

项目名称： 乙炔双极原位电化学合成乙烯和草酸的基本科学问题

项目编号： No.U1261103

项目类型： 联合基金项目

立项/批准年度： 2013

项目学科： 冶金与矿业学科

项目作者： 梁镇海

作者单位： 太原理工大学

项目金额： 60万元

中文摘要： 中国煤炭资源丰富，煤化工路线：煤→电石→乙炔→乙烯和草酸→……是煤炭高效清洁利用的新途径。目前乙烯和草酸主要利用高温、高压的方法制备。本项目提出一种用具有常温、常压、清洁等特点的电化学方法，由乙炔双极原位合成乙烯和草酸两种产品，其电流效率最高可达200%，通过实验和量化计算探讨上述过程的基本科学问题，重点解决双极电化学合成的关键技术问题。具体研究内容为：首先通过电化学方法制得所需的还原剂（H、H2）和氧化剂（O、O2、?OH）并与乙炔发生原位还原和氧化反应生成乙烯和草酸，同时考察电极材料、电流密度、电解液种类、乙炔流量等因素的影响；然后采用气相色谱、XRD和原位红外等方法对产品进行表征，重点采用电化学工作站研究该电极过程的动力学规律，更重要的是采用第一性原理计算热力学参数、反应的活化能及反应机理，通过计算和实验反复对照，探讨其基本科学问题，为电化学合成乙烯和草酸的产业化生产提供理论依据。

中文关键词： 乙炔；电合成；乙烯；草酸；第一性原理

英文摘要： There are abundant coal resources in China, the route of coal chemical industry such as coal → calcium carbide → acetylene → ethylene and oxalic acid → …is a new way of efficient and clean use of coal. At the present stage, ethylene and oxalic acid are synthesized under conditions of high temperature or high pressure. In this project, ethylene and oxalic acid are synthesized under conditions of normal temperature, normal pressure and clean with bipolar in-situ electrochemical method, the highest current efficiency is up to 200%, the basic scientific questions of the process can be discussed through experiments and quantum chemical calculations, the key technical issues is focused on bipolar in-suit electrochemical synthesis of ethylene and oxalic acid. The specific content is as following. At first, reducing agent (H, H2) and oxidant (O, O2, ?OH) obtained by electrochemical methods react in-situ to acetylene, ethylene and oxalic acid can be synthesized. Of course, electrode materials, current density, electrolyte, flow rate of acetylene and other factors must be considered. Then the products are characterized by GC, XRD and in- situ IR methods, the kinetics of electrode processes is discussed using the electrochemical workstation. More importantly, the thermodynamic parameters, the activation energy and reaction

英文关键词： acetylene；bipolar electrochemical synthesis；ethylene；oxalic acid；the first principles